EMNPD

NPs Basic Information
NPs Species Source
NPs Content
NPs Biological Activity
NPs Physi-Chem Properties
NPs ADMET Properties
Similar NPs and Drugs

NPs Basic Information

Download MOL File	Name	Carvacrol
	Molecular Formula	C10H14O
	IUPAC Name*	2-methyl-5-propan-2-ylphenol
	SMILES	CC1=C(C=C(C=C1)C(C)C)O
	InChI	InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3
	InChIKey	RECUKUPTGUEGMW-UHFFFAOYSA-N
	Synonyms	CARVACROL; 5-Isopropyl-2-methylphenol; 499-75-2; Isopropyl-o-cresol; o-Thymol; Antioxine; Karvakrol; 2-p-Cymenol; 5-Isopropyl-o-cresol; Isothymol; 2-Hydroxy-p-cymene; Phenol, 2-methyl-5-(1-methylethyl)-; p-Cymen-2-ol; 2-Methyl-5-isopropylphenol; 5-Isopropyl-2-methyl-phenol; 2-Methyl-5-(1-methylethyl)phenol; 2-Methyl-5-(Propan-2-Yl)Phenol; 2-methyl-5-propan-2-ylphenol; 3-Isopropyl-6-methylphenol; p-Cymene, 2-hydroxy-; o-Cresol, 5-isopropyl-; 1-Hydroxy-2-methyl-5-isopropylbenzene; 6-Methyl-3-isopropylphenol; Phenol, 5-isopropyl-2-methyl-; CYMOPHENOL; FEMA No. 2245; Oxycymol; 1-Methyl-2-hydroxy-4-isopropylbenzene; Phenol, 3-isopropyl-6-methyl-; 2-Hydroxycymene; NSC 6188; CHEBI:3440; CHEMBL281202; 9B1J4V995Q; NSC-6188; 2-Methyl-5-(1-methylethyl)-Phenol; Cymene-2-ol, p-; Caswell No. 511; Cymenol; CCRIS 7450; HSDB 906; EINECS 207-889-6; EPA Pesticide Chemical Code 022104; BRN 1860514; UNII-9B1J4V995Q; AI3-03438; Hydroxy-p-cymene; Carvacrol Natural; Carvacrol,(S); p-Cymene-2-ol; Carvacrol, 98%; MFCD00002236; DENTOL; CARVACROL [FCC]; CARVACROL [MI]; CARVACROL [FHFI]; CARVACROL [HSDB]; CARVACROL [INCI]; CARVACROL [WHO-DD]; DSSTox_CID_22074; DSSTox_RID_79916; DSSTox_GSID_42074; SCHEMBL24734; 3-Isopropyl-6-methyl phenol; 3-Isopropyl-6-methyl-Phenol; 4-06-00-03331 (Beilstein Handbook Reference); BIDD:ER0492; Carvacrol, analytical standard; GTPL2497; Carvacrol, natural, 99%, FG; DTXSID6042074; Methyl-5-(1-methylethyl)phenol; p-Mentha-1,3,5-trien-2-ol; WLN: QR B1 EY1&1; FEMA 2245; NSC6188; Carvacrol, >=98%, FCC, FG; ZINC967563; HY-N0711; Tox21_301378; BDBM50240433; s3788; STL453136; AKOS000120828; AC-2688; CCG-266210; FS-4199; LMPR0102090017; MB00118; NCGC00256001-01; CAS-499-75-2; Isothymol (=2-Isopropyl-4-methyl phenol); Carvacrol Cymenol 5-Isopropyl-2-methylphenol; CS-0009729; FT-0627526; 2-HYDROXY-4-ISOPROPYL-1-METHYLBENZENE; EN300-21426; C09840; F17722; A827907; Q225543; Carvacrol, primary pharmaceutical reference standard; W-105999; BENZENE,2-HYDROXY,4-ISOPROPYL,1-METHYL CARVACROL; F8889-1978; Z104496566; BENZENE,2-HYDROXY,4-ISOPROPYL,1-METHYL CARVACROL
	CAS	499-75-2
	PubChem CID	10364
	ChEMBL ID	CHEMBL281202

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Monoterpenoids Direct Parent: Aromatic monoterpenoids	ClassyFire Version 1.0 PMID:27867422

NPs Species Source

	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference
	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.

**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name
	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name

NPs Physi-Chem Properties

Molecular Weight:	150.22	ALogp:	3.1
HBD:	1	HBA:	1
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	20.2	Aromatic Rings:	1
Heavy Atoms:	11	QED Weighted:	0.648

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.436	MDCK Permeability:	0.00002350
Pgp-inhibitor:	0.007	Pgp-substrate:	0.006
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.932
30% Bioavailability (F30%):	0.978

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.831	Plasma Protein Binding (PPB):	93.13%
Volume Distribution (VD):	2.569	Fu:	8.52%

ADMET: Metabolism

CYP1A2-inhibitor:	0.936	CYP1A2-substrate:	0.953
CYP2C19-inhibitor:	0.753	CYP2C19-substrate:	0.749
CYP2C9-inhibitor:	0.517	CYP2C9-substrate:	0.877
CYP2D6-inhibitor:	0.851	CYP2D6-substrate:	0.878
CYP3A4-inhibitor:	0.329	CYP3A4-substrate:	0.437

ADMET: Excretion

Clearance (CL):

11.335

Half-life (T1/2):

0.671

ADMET: Toxicity

hERG Blockers:	0.012	Human Hepatotoxicity (H-HT):	0.031
Drug-inuced Liver Injury (DILI):	0.085	AMES Toxicity:	0.034
Rat Oral Acute Toxicity:	0.217	Maximum Recommended Daily Dose:	0.513
Skin Sensitization:	0.298	Carcinogencity:	0.269
Eye Corrosion:	0.94	Eye Irritation:	0.992
Respiratory Toxicity:	0.198

*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs					Similar Drugs
NPs ID	NPs 2D Structure	Similarity Score			TTD ID	Drug 2D Structure	Similarity Score
ENC000804		0.532			D06GIP		0.526
ENC000368		0.514			D0I8FI		0.408
ENC000098		0.489			D08HUC		0.396
ENC000199		0.474			D0A3HB		0.370
ENC000365		0.400			D04PHC		0.362
ENC000180		0.395			D07MOX		0.356
ENC000471		0.386			D02ZJI		0.321
ENC000338		0.379			D0K5CB		0.321
ENC000028		0.378			D0I3RO		0.308
ENC000026		0.372			D0EL2O		0.306

*Note: the compound similarity was calculated by RDKIT.